MMsINC Database Search


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MMsINC code: MMs00202850

Type: Ionized
Formula: C₁₁H₁₈N₃O₂S+

SMILES:

S(=O)(=O)(N1CC[NH+](CC1)C)c1ccccc1N

InChI:

InChI=1/C11H17N3O2S/c1-13-6-8-14(9-7-13)17(15,16)11-5-3-2-4-10(11)12/h2-5H,6-9,12H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8952 kcal/mol

Physical Properties
Molecular Weight: 256.35 g/mol	logS: -1.04166	SlogP: -1.2122	Reactive groups: 0

Topological Properties
Globularity: 0.448449	Sterimol/B1: 2.4589	Sterimol/B2: 2.86564	Sterimol/B3: 5.38631
Sterimol/B4: 6.69389	Sterimol/L: 9.91054

Surface and Volume Properties
Accessible surface: 432.776	Positive charged surface: 317.707	Negative charged surface: 115.07	Volume: 240.25
Hydrophobic surface: 288.612	Hydrophilic surface: 144.164

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00202849
ASINEX-ZINC00873645